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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t28/t28.abi
- output file -> t28.abo
- root for input files -> t28i
- root for output files -> t28o
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
lnmax = 5 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 10
mpw = 77 nfft = 1728 nkpt = 10
nimage = 4
================================================================================
P This job should need less than 1.445 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.049 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 5
lnmax = 5 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 10
mpw = 77 nfft = 1728 nkpt = 10
nimage = 4
================================================================================
P This job should need less than 1.445 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.049 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
amu1 7.4921590000E+01 2.6981539000E+01
amu_2img1 7.4921590000E+01 4.1228692667E+01
amu_3img1 7.4921590000E+01 5.5475846333E+01
amu_4img1 7.4921590000E+01 6.9723000000E+01
amu2 7.4921590000E+01 2.6981539000E+01
amu_2img2 7.4921590000E+01 3.1255685100E+01
amu_3img2 7.4921590000E+01 3.7666904250E+01
amu_4img2 7.4921590000E+01 4.6215196450E+01
ecut 3.00000000E+00 Hartree
- fftalg 512
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
kptrlatt -4 4 4 4 -4 4 4 4 -4
kptrlen 4.24400000E+01
mixalch1 1.0000000000E+00 0.0000000000E+00
mixalch_2img1 6.6666666667E-01 3.3333333333E-01
mixalch_3img1 3.3333333333E-01 6.6666666667E-01
mixalch_4img1 0.0000000000E+00 1.0000000000E+00
mixalch2 1.0000000000E+00 0.0000000000E+00
mixalch_2img2 9.0000000000E-01 1.0000000000E-01
mixalch_3img2 7.5000000000E-01 2.5000000000E-01
mixalch_4img2 5.5000000000E-01 4.5000000000E-01
P mkmem 10
natom 2
nband 4
ndtset 2
ndynimage 4
ngfft 12 12 12
nimage 4
nkpt 10
npsp 3
nstep 20
nsym 24
ntypalch 1
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
toldfe 1.00000000E-07 Hartree
typat 1 2
wtk 0.03125 0.03125 0.09375 0.09375 0.09375 0.09375
0.18750 0.09375 0.09375 0.18750
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4036425458E+00 1.4036425458E+00 1.4036425458E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6525000000E+00 2.6525000000E+00 2.6525000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
ziontypat 5.00000000E+00 3.00000000E+00
znucl 33.00000 13.00000 31.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
================================================================================
IMAGE COPY FOR 1 TIME STEP
================================================================================
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 1/ 4
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.05495600
--- l ekb(1:nproj) -->
0 9.019459
1 -0.908274
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.225807E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.4316000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.4889000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 19.73612150
--- l ekb(1:nproj) -->
0 9.397339
1 -0.525725
pspatm: atomic psp has been read and splines computed
2.19344107E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.469 74.418
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3477179392609 -8.348E+00 1.291E-03 2.150E-01
ETOT 2 -8.3487906465767 -1.073E-03 2.840E-09 1.072E-02
ETOT 3 -8.3488129227534 -2.228E-05 3.465E-08 3.885E-04
ETOT 4 -8.3488135071243 -5.844E-07 2.546E-09 1.117E-05
ETOT 5 -8.3488135280085 -2.088E-08 8.078E-11 1.787E-07
ETOT 6 -8.3488135283884 -3.799E-10 1.792E-12 1.202E-08
At SCF step 6, etot is converged :
for the second time, diff in etot= 3.799E-10 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.59331671E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.59331671E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.59331671E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3050000, 5.3050000, ]
- [ 5.3050000, 0.0000000, 5.3050000, ]
- [ 5.3050000, 5.3050000, 0.0000000, ]
lattice_lengths: [ 7.50240, 7.50240, 7.50240, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9859750E+02
convergence: {deltae: -3.799E-10, res2: 1.202E-08, residm: 1.792E-12, diffor: null, }
etotal : -8.34881353E+00
entropy : 0.00000000E+00
fermie : 7.88364896E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.59331671E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.59331671E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.59331671E-04, ]
pressure_GPa: -1.9398E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, As]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -3.17229645E-30, 8.80489139E-47, 3.17229645E-30, ]
- [ 3.17229645E-30, -8.80489139E-47, -3.17229645E-30, ]
force_length_stats: {min: 4.48630466E-30, max: 4.48630466E-30, mean: 4.48630466E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.34308428
2 2.00000 0.87872863
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 67.525E-14; max= 17.920E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.9432E-29; max dE/dt= 3.3658E-29; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40364254578497 1.40364254578497 1.40364254578497
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.5901692E-30 3.1722964E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.3319184E-28 1.6312603E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
= 5.614570183140 5.614570183140 5.614570183140 angstroms
Fermi (or HOMO) energy (hartree) = 0.07884 Average Vxc (hartree)= -0.32141
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
-0.31314 0.04378 0.07884 0.07884
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.96757020108632E+00
hartree : 7.26910073368747E-01
xc : -2.37655739145993E+00
Ewald energy : -8.47989583509473E+00
psp_core : 7.34581202310372E-01
local_psp : -2.37148835513536E+00
non_local_psp : 4.50066576536171E-01
total_energy : -8.34881352838840E+00
total_energy_eV : -2.27182769696538E+02
band_energy : -5.99507064327950E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.59331671E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.59331671E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.59331671E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9398E+01 GPa]
- sigma(1 1)= 1.93982042E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.93982042E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.93982042E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 2/ 4
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.05495600
--- l ekb(1:nproj) -->
0 9.019459
1 -0.908274
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.225807E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.4316000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.4889000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 19.73612150
--- l ekb(1:nproj) -->
0 9.397339
1 -0.525725
pspatm: atomic psp has been read and splines computed
2.68338945E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.469 74.418
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3871479932015 -8.387E+00 1.520E-03 3.736E-01
ETOT 2 -8.3892788543263 -2.131E-03 1.833E-07 1.540E-02
ETOT 3 -8.3893194601895 -4.061E-05 2.162E-07 9.114E-04
ETOT 4 -8.3893212477019 -1.788E-06 9.917E-09 3.684E-05
ETOT 5 -8.3893213107709 -6.307E-08 2.438E-10 4.770E-07
ETOT 6 -8.3893213116263 -8.553E-10 4.640E-12 1.410E-08
At SCF step 6, etot is converged :
for the second time, diff in etot= 8.553E-10 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.93985526E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.93985526E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.93985526E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3050000, 5.3050000, ]
- [ 5.3050000, 0.0000000, 5.3050000, ]
- [ 5.3050000, 5.3050000, 0.0000000, ]
lattice_lengths: [ 7.50240, 7.50240, 7.50240, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9859750E+02
convergence: {deltae: -8.553E-10, res2: 1.410E-08, residm: 4.640E-12, diffor: null, }
etotal : -8.38932131E+00
entropy : 0.00000000E+00
fermie : 5.67866160E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.93985526E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.93985526E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.93985526E-04, ]
pressure_GPa: -2.0418E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, As]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Al]
cartesian_forces: # hartree/bohr
- [ 1.36735580E-30, -2.18792418E-31, -2.18792418E-31, ]
- [ -1.36735580E-30, 2.18792418E-31, 2.18792418E-31, ]
force_length_stats: {min: 1.40192801E-30, max: 1.40192801E-30, mean: 1.40192801E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.32119482
2 2.00000 0.93352372
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.454E-13; max= 46.400E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 7.2866E-30; max dE/dt= 4.6428E-30; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 -0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40364254578497 1.40364254578497 1.40364254578497
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 8.0940351E-31 1.3673558E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 4.1621199E-29 7.0312257E-29 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
= 5.614570183140 5.614570183140 5.614570183140 angstroms
Fermi (or HOMO) energy (hartree) = 0.05679 Average Vxc (hartree)= -0.32144
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
-0.33906 0.02004 0.05679 0.05679
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.95503169931867E+00
hartree : 7.17163713917024E-01
xc : -2.37325895827644E+00
Ewald energy : -8.47989583509473E+00
psp_core : 8.98664419419008E-01
local_psp : -2.42986191823808E+00
non_local_psp : 3.22835567328301E-01
total_energy : -8.38932131162625E+00
total_energy_eV : -2.28285042535541E+02
band_energy : -8.12779263052305E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.93985526E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.93985526E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.93985526E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0418E+01 GPa]
- sigma(1 1)= 2.04177557E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.04177557E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.04177557E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 3/ 4
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.05495600
--- l ekb(1:nproj) -->
0 9.019459
1 -0.908274
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.225807E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.4316000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.4889000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 19.73612150
--- l ekb(1:nproj) -->
0 9.397339
1 -0.525725
pspatm: atomic psp has been read and splines computed
3.17333782E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.469 74.418
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.4309303083826 -8.431E+00 1.121E-02 7.183E-01
ETOT 2 -8.4351869710754 -4.257E-03 2.541E-06 2.344E-02
ETOT 3 -8.4352631428491 -7.617E-05 5.526E-07 1.557E-03
ETOT 4 -8.4352663534128 -3.211E-06 2.723E-08 4.270E-05
ETOT 5 -8.4352664276607 -7.425E-08 5.756E-10 4.387E-07
ETOT 6 -8.4352664286869 -1.026E-09 1.178E-11 1.229E-08
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.026E-09 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.70845949E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.70845949E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.70845949E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3050000, 5.3050000, ]
- [ 5.3050000, 0.0000000, 5.3050000, ]
- [ 5.3050000, 5.3050000, 0.0000000, ]
lattice_lengths: [ 7.50240, 7.50240, 7.50240, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9859750E+02
convergence: {deltae: -1.026E-09, res2: 1.229E-08, residm: 1.178E-11, diffor: null, }
etotal : -8.43526643E+00
entropy : 0.00000000E+00
fermie : 3.43062608E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.70845949E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.70845949E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.70845949E-04, ]
pressure_GPa: -2.2679E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, As]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.29756666
2 2.00000 0.97786766
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.476E-13; max= 11.779E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40364254578497 1.40364254578497 1.40364254578497
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
= 5.614570183140 5.614570183140 5.614570183140 angstroms
Fermi (or HOMO) energy (hartree) = 0.03431 Average Vxc (hartree)= -0.32139
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
-0.36793 -0.00422 0.03431 0.03431
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.94994641363561E+00
hartree : 7.08334167428396E-01
xc : -2.37081611052875E+00
Ewald energy : -8.47989583509473E+00
psp_core : 1.06274763652764E+00
local_psp : -2.45695681285648E+00
non_local_psp : 1.51374112201429E-01
total_energy : -8.43526642868687E+00
total_energy_eV : -2.29535272752370E+02
band_energy : -1.03085580098447E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.70845949E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.70845949E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.70845949E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2679E+01 GPa]
- sigma(1 1)= 2.26790670E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.26790670E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.26790670E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 4/ 4
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.05495600
--- l ekb(1:nproj) -->
0 9.019459
1 -0.908274
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.225807E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.4316000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.4889000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 19.73612150
--- l ekb(1:nproj) -->
0 9.397339
1 -0.525725
pspatm: atomic psp has been read and splines computed
3.66328620E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.469 74.418
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.4758957880474 -8.476E+00 1.345E-02 1.287E+00
ETOT 2 -8.4848604662444 -8.965E-03 2.185E-06 3.989E-02
ETOT 3 -8.4850165916511 -1.561E-04 2.048E-06 2.264E-03
ETOT 4 -8.4850214838350 -4.892E-06 6.040E-08 5.164E-05
ETOT 5 -8.4850215763741 -9.254E-08 1.381E-09 5.392E-07
ETOT 6 -8.4850215781664 -1.792E-09 4.504E-11 9.349E-09
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.792E-09 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.66825424E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.66825424E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.66825424E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3050000, 5.3050000, ]
- [ 5.3050000, 0.0000000, 5.3050000, ]
- [ 5.3050000, 5.3050000, 0.0000000, ]
lattice_lengths: [ 7.50240, 7.50240, 7.50240, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9859750E+02
convergence: {deltae: -1.792E-09, res2: 9.349E-09, residm: 4.504E-11, diffor: null, }
etotal : -8.48502158E+00
entropy : 0.00000000E+00
fermie : 1.14049187E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.66825424E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.66825424E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.66825424E-04, ]
pressure_GPa: -2.5503E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, As]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.27315019
2 2.00000 1.02000382
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.396E-12; max= 45.045E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40364254578497 1.40364254578497 1.40364254578497
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
= 5.614570183140 5.614570183140 5.614570183140 angstroms
Fermi (or HOMO) energy (hartree) = 0.01140 Average Vxc (hartree)= -0.32130
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
-0.39785 -0.02899 0.01140 0.01140
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.94824299268246E+00
hartree : 7.00302347118532E-01
xc : -2.36881365318109E+00
Ewald energy : -8.47989583509473E+00
psp_core : 1.22683085363628E+00
local_psp : -2.46720816430385E+00
non_local_psp : -4.44801190240182E-02
total_energy : -8.48502157816642E+00
total_energy_eV : -2.30889179223869E+02
band_energy : -1.25208152243521E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.66825424E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.66825424E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.66825424E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.5503E+01 GPa]
- sigma(1 1)= 2.55028801E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.55028801E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.55028801E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 77, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
================================================================================
IMAGE COPY FOR 1 TIME STEP
================================================================================
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 1/ 4
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.05495600
--- l ekb(1:nproj) -->
0 9.019459
1 -0.908274
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.225807E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.4316000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.4889000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 19.73612150
--- l ekb(1:nproj) -->
0 9.397339
1 -0.525725
pspatm: atomic psp has been read and splines computed
2.19344107E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.469 74.418
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3477179392609 -8.348E+00 1.291E-03 2.150E-01
ETOT 2 -8.3487906465767 -1.073E-03 2.840E-09 1.072E-02
ETOT 3 -8.3488129227534 -2.228E-05 3.465E-08 3.885E-04
ETOT 4 -8.3488135071243 -5.844E-07 2.546E-09 1.117E-05
ETOT 5 -8.3488135280085 -2.088E-08 8.078E-11 1.787E-07
ETOT 6 -8.3488135283884 -3.799E-10 1.792E-12 1.202E-08
At SCF step 6, etot is converged :
for the second time, diff in etot= 3.799E-10 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.59331671E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.59331671E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.59331671E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3050000, 5.3050000, ]
- [ 5.3050000, 0.0000000, 5.3050000, ]
- [ 5.3050000, 5.3050000, 0.0000000, ]
lattice_lengths: [ 7.50240, 7.50240, 7.50240, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9859750E+02
convergence: {deltae: -3.799E-10, res2: 1.202E-08, residm: 1.792E-12, diffor: null, }
etotal : -8.34881353E+00
entropy : 0.00000000E+00
fermie : 7.88364896E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.59331671E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.59331671E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.59331671E-04, ]
pressure_GPa: -1.9398E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, As]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -3.17229645E-30, 8.80489139E-47, 3.17229645E-30, ]
- [ 3.17229645E-30, -8.80489139E-47, -3.17229645E-30, ]
force_length_stats: {min: 4.48630466E-30, max: 4.48630466E-30, mean: 4.48630466E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.34308428
2 2.00000 0.87872863
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 67.525E-14; max= 17.920E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.9432E-29; max dE/dt= 3.3658E-29; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40364254578497 1.40364254578497 1.40364254578497
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.5901692E-30 3.1722964E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.3319184E-28 1.6312603E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
= 5.614570183140 5.614570183140 5.614570183140 angstroms
Fermi (or HOMO) energy (hartree) = 0.07884 Average Vxc (hartree)= -0.32141
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
-0.31314 0.04378 0.07884 0.07884
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.96757020108632E+00
hartree : 7.26910073368747E-01
xc : -2.37655739145993E+00
Ewald energy : -8.47989583509473E+00
psp_core : 7.34581202310372E-01
local_psp : -2.37148835513536E+00
non_local_psp : 4.50066576536171E-01
total_energy : -8.34881352838840E+00
total_energy_eV : -2.27182769696538E+02
band_energy : -5.99507064327950E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.59331671E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.59331671E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.59331671E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9398E+01 GPa]
- sigma(1 1)= 1.93982042E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.93982042E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.93982042E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 2/ 4
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.05495600
--- l ekb(1:nproj) -->
0 9.019459
1 -0.908274
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.225807E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.4316000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.4889000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 19.73612150
--- l ekb(1:nproj) -->
0 9.397339
1 -0.525725
pspatm: atomic psp has been read and splines computed
2.34042558E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.469 74.418
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3586907613054 -8.359E+00 2.956E-03 2.432E-01
ETOT 2 -8.3600693790585 -1.379E-03 1.896E-08 1.183E-02
ETOT 3 -8.3600956141453 -2.624E-05 7.455E-08 4.901E-04
ETOT 4 -8.3600964137759 -7.996E-07 2.847E-09 2.548E-05
ETOT 5 -8.3600964631456 -4.937E-08 1.987E-10 4.353E-07
ETOT 6 -8.3600964637680 -6.224E-10 1.584E-12 1.278E-08
At SCF step 6, etot is converged :
for the second time, diff in etot= 6.224E-10 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.60845976E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.60845976E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.60845976E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3050000, 5.3050000, ]
- [ 5.3050000, 0.0000000, 5.3050000, ]
- [ 5.3050000, 5.3050000, 0.0000000, ]
lattice_lengths: [ 7.50240, 7.50240, 7.50240, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9859750E+02
convergence: {deltae: -6.224E-10, res2: 1.278E-08, residm: 1.584E-12, diffor: null, }
etotal : -8.36009646E+00
entropy : 0.00000000E+00
fermie : 7.22612992E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.60845976E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.60845976E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.60845976E-04, ]
pressure_GPa: -1.9443E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, As]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Al]
cartesian_forces: # hartree/bohr
- [ 2.55696697E-30, -4.58070003E-30, 9.70818749E-31, ]
- [ -2.55696697E-30, 4.58070003E-30, -9.70818749E-31, ]
force_length_stats: {min: 5.33510843E-30, max: 5.33510843E-30, mean: 5.33510843E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.33685665
2 2.00000 0.89789245
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 59.611E-14; max= 15.842E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.4437E-29; max dE/dt= 3.3658E-29; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 -0.000000000000
2 -0.000000000000 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40364254578497 1.40364254578497 1.40364254578497
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 3.0802263E-30 4.5807000E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.5839159E-28 2.3554905E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
= 5.614570183140 5.614570183140 5.614570183140 angstroms
Fermi (or HOMO) energy (hartree) = 0.07226 Average Vxc (hartree)= -0.32143
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
-0.32026 0.03672 0.07226 0.07226
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.96213802822563E+00
hartree : 7.23854109957989E-01
xc : -2.37539333118996E+00
Ewald energy : -8.47989583509473E+00
psp_core : 7.83806167442963E-01
local_psp : -2.39504478588740E+00
non_local_psp : 4.20439182777549E-01
total_energy : -8.36009646376795E+00
total_energy_eV : -2.27489793982218E+02
band_energy : -6.62691947004331E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.60845976E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.60845976E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.60845976E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9443E+01 GPa]
- sigma(1 1)= 1.94427566E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.94427566E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.94427566E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 3/ 4
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.05495600
--- l ekb(1:nproj) -->
0 9.019459
1 -0.908274
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.225807E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.4316000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.4889000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 19.73612150
--- l ekb(1:nproj) -->
0 9.397339
1 -0.525725
pspatm: atomic psp has been read and splines computed
2.56090235E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.469 74.418
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3766971816429 -8.377E+00 3.082E-03 3.169E-01
ETOT 2 -8.3785049374326 -1.808E-03 1.600E-07 1.393E-02
ETOT 3 -8.3785394130425 -3.448E-05 1.558E-07 7.490E-04
ETOT 4 -8.3785408312864 -1.418E-06 7.563E-09 3.453E-05
ETOT 5 -8.3785408919298 -6.064E-08 2.409E-10 4.792E-07
ETOT 6 -8.3785408927242 -7.944E-10 4.323E-12 1.409E-08
At SCF step 6, etot is converged :
for the second time, diff in etot= 7.944E-10 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.79261956E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.79261956E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.79261956E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3050000, 5.3050000, ]
- [ 5.3050000, 0.0000000, 5.3050000, ]
- [ 5.3050000, 5.3050000, 0.0000000, ]
lattice_lengths: [ 7.50240, 7.50240, 7.50240, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9859750E+02
convergence: {deltae: -7.944E-10, res2: 1.409E-08, residm: 4.323E-12, diffor: null, }
etotal : -8.37854089E+00
entropy : 0.00000000E+00
fermie : 6.23374363E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.79261956E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.79261956E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.79261956E-04, ]
pressure_GPa: -1.9985E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, As]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Al]
cartesian_forces: # hartree/bohr
- [ 1.58614822E-30, -4.75844467E-30, 1.58614822E-30, ]
- [ -1.58614822E-30, 4.75844467E-30, -1.58614822E-30, ]
force_length_stats: {min: 5.26065852E-30, max: 5.26065852E-30, mean: 5.26065852E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.32690669
2 2.00000 0.92157935
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.415E-13; max= 43.231E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.3800E-29; max dE/dt= 3.3658E-29; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 -0.000000000000 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40364254578497 1.40364254578497 1.40364254578497
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 3.0372426E-30 4.7584447E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.5618128E-28 2.4468904E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
= 5.614570183140 5.614570183140 5.614570183140 angstroms
Fermi (or HOMO) energy (hartree) = 0.06234 Average Vxc (hartree)= -0.32144
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
-0.33214 0.02603 0.06234 0.06234
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.95706628372316E+00
hartree : 7.19498605182059E-01
xc : -2.37396367562167E+00
Ewald energy : -8.47989583509473E+00
psp_core : 8.57643615141849E-01
local_psp : -2.41952355728930E+00
non_local_psp : 3.60633671234402E-01
total_energy : -8.37854089272423E+00
total_energy_eV : -2.27991692418626E+02
band_energy : -7.58868967804966E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.79261956E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.79261956E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.79261956E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9985E+01 GPa]
- sigma(1 1)= 1.99845733E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.99845733E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.99845733E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE COPY - CELL # 4/ 4
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05142
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/33as.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, for testing purposes only )
- 33.00000 5.00000 900101 znucl, zion, pspdat
5 3 2 2 269 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.030304E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.0000000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.05495600
--- l ekb(1:nproj) -->
0 9.019459
1 -0.908274
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/31ga.SGS_mod
- pspot from prpsa - Bachelet or Stumpf table ( !! OLD, only for tests )
- 31.00000 3.00000 900101 znucl, zion, pspdat
5 3 2 2 267 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.225807E-04 4.879035E-02 r1 and al (Hamman grid)
0 0.000 0.000 1 1.2712000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.4316000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.4889000 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 19.73612150
--- l ekb(1:nproj) -->
0 9.397339
1 -0.525725
pspatm: atomic psp has been read and splines computed
2.85487138E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 74.469 74.418
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, timimage: 1, image: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.4024147159092 -8.402E+00 1.842E-03 4.647E-01
ETOT 2 -8.4048765335088 -2.462E-03 6.080E-08 1.645E-02
ETOT 3 -8.4049212389381 -4.471E-05 2.314E-07 1.065E-03
ETOT 4 -8.4049233269263 -2.088E-06 8.791E-09 3.736E-05
ETOT 5 -8.4049233937954 -6.687E-08 2.473E-10 3.636E-07
ETOT 6 -8.4049233943723 -5.769E-10 2.568E-12 1.249E-08
At SCF step 6, etot is converged :
for the second time, diff in etot= 5.769E-10 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.18099568E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.18099568E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.18099568E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, timimage: 1, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3050000, 5.3050000, ]
- [ 5.3050000, 0.0000000, 5.3050000, ]
- [ 5.3050000, 5.3050000, 0.0000000, ]
lattice_lengths: [ 7.50240, 7.50240, 7.50240, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9859750E+02
convergence: {deltae: -5.769E-10, res2: 1.249E-08, residm: 2.568E-12, diffor: null, }
etotal : -8.40492339E+00
entropy : 0.00000000E+00
fermie : 4.89682649E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.18099568E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.18099568E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.18099568E-04, ]
pressure_GPa: -2.1127E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, As]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -1.40840359E-30, 4.93618931E-30, -1.40840359E-30, ]
- [ 1.40840359E-30, -4.93618931E-30, 1.40840359E-30, ]
force_length_stats: {min: 5.32289077E-30, max: 5.32289077E-30, mean: 5.32289077E-30, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.31304810
2 2.00000 0.94949160
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.030E-14; max= 25.683E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.3949E-29; max dE/dt= 3.3658E-29; dE/dt below (all hartree)
1 -0.000000000000 -0.000000000000 -0.000000000000
2 0.000000000000 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.40364254578497 1.40364254578497 1.40364254578497
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 3.0731724E-30 4.9361893E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.5802887E-28 2.5382904E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.610000000000 10.610000000000 10.610000000000 bohr
= 5.614570183140 5.614570183140 5.614570183140 angstroms
Fermi (or HOMO) energy (hartree) = 0.04897 Average Vxc (hartree)= -0.32143
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.0000 -0.1250 (reduced coord)
-0.34900 0.01161 0.04897 0.04897
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.95277707308681E+00
hartree : 7.13983622351626E-01
xc : -2.37234445069649E+00
Ewald energy : -8.47989583509473E+00
psp_core : 9.56093545407031E-01
local_psp : -2.44163026696671E+00
non_local_psp : 2.66092917540156E-01
total_energy : -8.40492339437230E+00
total_energy_eV : -2.28709596798159E+02
band_energy : -8.88701280021197E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.18099568E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.18099568E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.18099568E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.1127E+01 GPa]
- sigma(1 1)= 2.11272151E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.11272151E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.11272151E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0610000000E+01 1.0610000000E+01 1.0610000000E+01 Bohr
amu1 7.4921590000E+01 2.6981539000E+01
amu_2img1 7.4921590000E+01 4.1228692667E+01
amu_3img1 7.4921590000E+01 5.5475846333E+01
amu_4img1 7.4921590000E+01 6.9723000000E+01
amu2 7.4921590000E+01 2.6981539000E+01
amu_2img2 7.4921590000E+01 3.1255685100E+01
amu_3img2 7.4921590000E+01 3.7666904250E+01
amu_4img2 7.4921590000E+01 4.6215196450E+01
ecut 3.00000000E+00 Hartree
etotal1 -8.3488135284E+00
etotal_2img1 -8.3893213116E+00
etotal_3img1 -8.4352664287E+00
etotal_4img1 -8.4850215782E+00
etotal2 -8.3488135284E+00
etotal_2img2 -8.3600964638E+00
etotal_3img2 -8.3785408927E+00
etotal_4img2 -8.4049233944E+00
fcart1 -3.1722964458E-30 8.8048913875E-47 3.1722964458E-30
3.1722964458E-30 -8.8048913875E-47 -3.1722964458E-30
fcart_2img1 1.3673558044E-30 -2.1879241844E-31 -2.1879241844E-31
-1.3673558044E-30 2.1879241844E-31 2.1879241844E-31
fcart_3img1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart_4img1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -3.1722964458E-30 8.8048913875E-47 3.1722964458E-30
3.1722964458E-30 -8.8048913875E-47 -3.1722964458E-30
fcart_2img2 2.5569669716E-30 -4.5807000313E-30 9.7081874872E-31
-2.5569669716E-30 4.5807000313E-30 -9.7081874872E-31
fcart_3img2 1.5861482229E-30 -4.7584446686E-30 1.5861482229E-30
-1.5861482229E-30 4.7584446686E-30 -1.5861482229E-30
fcart_4img2 -1.4084035856E-30 4.9361893059E-30 -1.4084035856E-30
1.4084035856E-30 -4.9361893059E-30 1.4084035856E-30
- fftalg 512
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 -1.25000000E-01
0.00000000E+00 0.00000000E+00 -3.75000000E-01
0.00000000E+00 1.25000000E-01 -2.50000000E-01
1.25000000E-01 1.25000000E-01 -1.25000000E-01
0.00000000E+00 1.25000000E-01 5.00000000E-01
0.00000000E+00 2.50000000E-01 -3.75000000E-01
1.25000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -1.25000000E-01
0.00000000E+00 3.75000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 -3.75000000E-01
kptrlatt -4 4 4 4 -4 4 4 4 -4
kptrlen 4.24400000E+01
mixalch1 1.0000000000E+00 0.0000000000E+00
mixalch_2img1 6.6666666667E-01 3.3333333333E-01
mixalch_3img1 3.3333333333E-01 6.6666666667E-01
mixalch_4img1 0.0000000000E+00 1.0000000000E+00
mixalch2 1.0000000000E+00 0.0000000000E+00
mixalch_2img2 9.0000000000E-01 1.0000000000E-01
mixalch_3img2 7.5000000000E-01 2.5000000000E-01
mixalch_4img2 5.5000000000E-01 4.5000000000E-01
P mkmem 10
natom 2
nband 4
ndtset 2
ndynimage 4
ngfft 12 12 12
nimage 4
nkpt 10
npsp 3
nstep 20
nsym 24
ntypalch 1
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
strten1 6.5933167114E-04 6.5933167114E-04 6.5933167114E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_2img1 6.9398552611E-04 6.9398552611E-04 6.9398552611E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_3img1 7.7084594942E-04 7.7084594942E-04 7.7084594942E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_4img1 8.6682542351E-04 8.6682542351E-04 8.6682542351E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 6.5933167114E-04 6.5933167114E-04 6.5933167114E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_2img2 6.6084597618E-04 6.6084597618E-04 6.6084597618E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_3img2 6.7926195590E-04 6.7926195590E-04 6.7926195590E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_4img2 7.1809956807E-04 7.1809956807E-04 7.1809956807E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
toldfe 1.00000000E-07 Hartree
typat 1 2
wtk 0.03125 0.03125 0.09375 0.09375 0.09375 0.09375
0.18750 0.09375 0.09375 0.18750
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4036425458E+00 1.4036425458E+00 1.4036425458E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6525000000E+00 2.6525000000E+00 2.6525000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
ziontypat 5.00000000E+00 3.00000000E+00
znucl 33.00000 13.00000 31.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.9 wall= 4.6
================================================================================
Calculation completed.
.Delivered 72 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.9 wall= 4.6
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